Simple theoretical estimate of surface energy, bulk modulus, and atomization energy of AIBIIIC compounds
✍ Scribed by Doz. Dr. sc. H. Neumann
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 394 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0232-1300
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✦ Synopsis
The specific surface energy of the ( 1 12) face of the chalcopyrite structure AIRIIICZ1 compounds is calculated accounting for contributions from long-ranged, metallic forces and short-ranged, directional covalent forces. From the surface energies the bulk modulus and the atomization energy of all AIR1'%Z1 compounds are evaluated. A comparison with experimental data shows that the trends in these quantities are correctly described whilst their absolute values are overestimated by not more than about 10%.
Die spezifische Oberf lachenenergie der (1 12)-Fliiche der AIB1"C~'-Verbindungen mit Chalkopyritstruktur wurde unter Rerucksichtigung der Beitrage durch langreichweitige metallische Kriifte und durch kurzreichweitige, gerichtete kovalente Krafte berechnet. Aus diesen Oberflachenenergien wurde der Kompressionsmodul und die Atomisierungsenergie aller A'R1llCzl-Verbindungen ermittelt. Ein Vergleich mit experimentellen Daten zeigt, daf3 die Trends in diesen GroBen richtig beschrieben aerden, wahrend ihre Absolutwerte urn etwa 10% iiberschatzt werden.
1%. NEUMAKTN
Now, using the relations (2) for E3112) and (4) for Et(112) the total surface energy Es(112) = E'3112) + E:(112) can be easily evaluated accounting for the bond lengths and lattice parameters of the AIB1*'Cil compounds (ABRAHAMS, BERNSTEIN). The values obtained for E3112) and E,(112) are compiled in Table 2. On the basis Tablc 2 lCIetallic contribution Ey( 112) t o the surface energy, total surface energy Es( 11 2), bulk modulus K . and atomization energy Eatoln of A1R1IrCZ1 coni-